(Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide

C22H43NO4 — CID 87584140

IUPAC(Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCC(CO)(CO)C(=O)N(C)CO
InChIInChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-24,19-25)21(27)23(2)20-26/h10-11,24-26H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyHUJIQBJPFBQMOB-KHPPLWFESA-N
MW385.59 g/mol
LogP4.01
Rot. Bonds18

About (Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide

(Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide (PubChem CID 87584140) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is (Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide.

Molecular Properties

Compound Name(Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide
PubChem CID87584140
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name(Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCC(CO)(CO)C(=O)N(C)CO
InChIInChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-24,19-25)21(27)23(2)20-26/h10-11,24-26H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyHUJIQBJPFBQMOB-KHPPLWFESA-N
XLogP4.01
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide?
The IUPAC name of (Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide (CID 87584140) is (Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide.
What is the SMILES notation for (Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide?
The canonical SMILES for (Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide is CCCCCCCC/C=C\CCCCCCC(CO)(CO)C(=O)N(C)CO.
What is the InChIKey of (Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide?
The InChIKey is HUJIQBJPFBQMOB-KHPPLWFESA-N. The full InChI is InChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-24,19-25)21(27)23(2)20-26/h10-11,24-26H,3-9,12-20H2,1-2H3/b11-10-.
What are the key properties of (Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide?
(Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide has a molecular weight of 385.59 g/mol, XLogP of 4.01, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,2,2-tris(hydroxymethyl)-N-methyloctadec-9-enamide is sourced from PubChem (CID 87584140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).